Basic Blue 1

CAT: 0024-sc-489716Size: 25 gDry Ice: NoHazardous: No

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CAT#:0024-sc-489716Size:25 g

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CAS Number

3521-06-0

Chemical Information

Basic Blue 1

RN given refers to chloride salt

CAS Number	3521-06-0
PubChem CID	107404
IUPAC Name	[4-[(2-chlorophenyl)-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
Molecular Formula	C23H24Cl2N2
Molecular Weight	399.4
Topological Polar Surface Area	6.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Heavy Atom Count	27
Formal Charge	0
Complexity	557

SMILES

CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=CC=C3Cl.[Cl-]

InChI

InChI=1S/C23H24ClN2.ClH/c1-25(2)19-13-9-17(10-14-19)23(21-7-5-6-8-22(21)24)18-11-15-20(16-12-18)26(3)4;/h5-16H,1-4H3;1H/q+1;/p-1

InChIKey

GRPFBMKYXAYEJM-UHFFFAOYSA-M

Chemical Structure

2D Structure

CAS: 3521-06-0

CID: 107404

Formula: C23H24Cl2N2

MW: 399.4

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	399.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	398.1316542
Monoisotopic Mass	398.1316542
Topological Polar Surface Area	6.3 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	557
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes